Electronic Structure

Goal

To calculate the electronic band structure of a crystalline material, revealing the energy-momentum relationship for electrons and determining whether the material is metallic, semiconducting, or insulating. This includes computing the band gap ($E_g$), identifying direct vs. indirect transitions, and visualizing the dispersion along high-symmetry k-paths.

Instructions

1. Obtain or Prepare the Input Structure

Start with a relaxed crystalline structure in CIF or POSCAR format. You can:

• Search Materials Project using the mcp_base_search_materials_project_by_formula tool
• Use a structure from previous calculations
• Create a structure manually using pymatgen or ASE

2. Run Band Structure Calculation

Use the atomate2 MCP tool with calculation_type="band_structure":